I had a great time presenting at the Tech me out / Bug battle 101 event of Pint of Science earlier this week! Thanks for the organisers for having me and thanks everyone who made it to the event and for asking really good questions. Hope to do it again in the future! #pint25

✨️ #pint25 is starting today!✨ 3 nights of fun science talks for everyone in pubs, come meet & chat with scientists! 👀🎟 Discover the programme and grab your tickets here https://t.co/VYi31if9gr 🗓️ 19-21 May 2025 📍45 locations across the UK 👓 400 events

Physics, chemistry and biology walk into a bar… and you get my #pint25 talk! Come along to Leith Depot in Edinburgh to find out how we might find sidekicks for superbug-fighting antibiotics 🦸🏻‍♀️👀 Tickets here:

A PhD position on the characterization of glycoprotein interactomes is available in my group at the University of Edinburgh's School of Chemistry. This is a competitive application in the scope of the EastBio DTP, for details see

@ppxasjsm and I were delighted to collaborate on this with @MarkoHanzevacki, Papu Kalita and @AdrianMulholla1

…an upgraded Amber FF for zinc metalloproteins taken from literature. The correlation is significantly improved, but the average errors are greater when compared to the restraint approach. Check out the full paper for more analysis and extensive QM/MM and MM/MD simulations!

For VIM-2, a metallo-β-lactamase, the first model we evaluated was a distance restraint -based model. While the results are somewhat predictive, there is still room for improvement, which we already saw in the second model evaluated which is…

For KPC-2, a serine-β-lactamase, standard RBFE protocols and an Amber force field lead to excellent correlation with experiment and low mean errors.

Can we do alchemistry with zinc? That’s the question we set out to answer in our paper https://t.co/K9vnGphFX7. where we calculated binding free energies (RBFE) of known inhibitors with cross-class inhibition against serine- and metallo-β-lactamases, using open-source methods.

Our new workshop 'Crystal Explorers' created by @etomlinson23 and @annabelmacg, was a hit with a fantastic P4/5 class @GorebridgePS , can't wait to see how your classroom crystals grow! ✨

Today is #ColourBlindAwarenessDay! For your next paper/presentation figures, consider using colour-blind friendly palettes. PyMOL: https://t.co/oKgZC8OTzk Matplotlib: https://t.co/Aj8Y4HTJpR @DovydasJoksas blog with further background:

Join our discussion on how to incorporate digital skills in a chemistry undergraduate degree with @michaelriver and @an_drewmcc now published in @NatureChemistry:

Congratulations to the ScotChem Computational Chemistry Symposium prize winners, and many thanks to our prize sponsors OCF and RSC @EdinburghChem @StAndrewsChem @StrathChem @HWU_EPS @RGUPALS @UniWestScotland @Strath_ChemEng @FVCollege @UofGChem @aberdeenuni @dundeeuni

Leiden is beautiful this evening in preparation for #alchemy2024 starting tomorrow

🎉Congratulations to Isolde Marsland and @etomlinson23, Winner and People's Choice of the 3-minute thesis CSE heat! Fantastic talks, can't wait for the 3MT final on 20th June 🤞

I managed to get almost all of us to group meeting today so time for a new group photo!

Had an amazing time at #EdinburghScienceFestival!

Can’t believe we’re sold out! Really excited for this 👩🏼‍🔬

Come join us for a journey to the weird and wonderful world of proteins on the 3rd of April at the National Museum of Scotland!

Had an excellent #DoorsOpenDay #DODatKB representing the Mey Group (@ppxasjsm) from @EdinburghChem! We had slinkies modelling molecular bonds, pipecleaners for making your own protein and of course elephant toothpaste to show enzyme activity!